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COMGENEX-ZINC06688711

 MMsINC code: MMs01183702
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1CCCC1C(=O)N(Cc1cc(ccc1)-c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C23H25N3O2/c1-25-13-12-24-22(25)17-26(23(27)21-11-6-14-28-21)16-18-7-5-10-20(15-18)19-8-3-2-4-9-19/h2-5,7-10,12-13,15,21H,6,11,14,16-17H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=107.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.64437  SlogP: 4.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11771  Sterimol/B1: 2.3683  Sterimol/B2: 3.76616  Sterimol/B3: 5.52824
  Sterimol/B4: 7.90823  Sterimol/L: 17.2947 
 
 Surface and Volume Properties
  Accessible surface: 612.648  Positive charged surface: 420.961  Negative charged surface: 186.228  Volume: 379.5
  Hydrophobic surface: 545.783  Hydrophilic surface: 66.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.